Chemistry does not only happen in flask and test tubes. A non-negligible part of modern chemical research is dealing with computational simulations. Our group is applying methods and models from computational chemistry to study chemical systems of interest, e.g. gas sorption or catalysis and other surface processes, just to name some examples. One the one hand, we are dealing with application-oriented research. Here we use quantum chemistry programs to investigate the energy profile of a reaction and use these data to model the kinetic and the thermodynamic behavior of a system. One the other hand, we also deal with some (simple) methodological aspects of simulations, e.g., how to convert the calculated energies for a complex system into macroscopic observables in both an effective and accurate way.

化學的世界並不侷限與燒瓶與試管裡。當今的化學研究中有一個不可忽略的部份跟計算與模擬有關。我們的實驗室就專注於使用計算與理論化學的方法去探討有意思的化學系統，如：氣體吸附或催化反應與其他表面現象。一方面，我們實驗室的研究興趣有偏向應用的題目。在這，我們用量子化學軟體計算一個反應的勢能面並用這些資訊模擬一個系統的動力學與熱力學性質。另一方面，我們也關心一些跟計算方法相關的（簡單）問題，比如說，在探討一個複雜體系時，如何準確又有效率的把計算中得到的能量數據轉算成宏觀的可觀察量。